Molecule card · MolClass #47209
24785576
24785576: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24785576Mitochondrial Fusion · compound_name
- MolClass ID
- 47209
- InChIKey
- YKUDFFTUIFVCBA-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC(c1ccccc1)C=2C(=O)OCC=2N3c4ccc(F)cc4
- Standard InChI
- InChI=1S/C19H14FNO3/c20-13-6-8-14(9-7-13)21-16-11-24-19(23)18(16)15(10-17(21)22)12-4-2-1-3-5-12/h1-9,15H,10-11H2
- Stored Murcko scaffold
- O1[CH]C2=C(N([CH]CC2c3ccccc3)c4ccccc4)C1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.544
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 24785576